H LATTICE,NONEQUIV.ATOMS 5 152 P3121 MODE OF CALC=RELA unit=bohr 13.791599 13.791599 35.908387 90.000000 90.000000120.000000 ATOM -1: X=0.58483000 Y=0.27084000 Z=0.24789000 MULT= 6 ISPLIT= 8 -1: X=0.72916000 Y=0.31399000 Z=0.58122333 -1: X=0.27084000 Y=0.58483000 Z=0.75211000 -1: X=0.68601000 Y=0.41517000 Z=0.91455667 -1: X=0.41517000 Y=0.68601000 Z=0.08544333 -1: X=0.31399000 Y=0.72916000 Z=0.41877667 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08566000 Y=0.24876000 Z=0.22068000 MULT= 6 ISPLIT= 8 -2: X=0.75124000 Y=0.83690000 Z=0.55401333 -2: X=0.24876000 Y=0.08566000 Z=0.77932000 -2: X=0.16310000 Y=0.91434000 Z=0.88734667 -2: X=0.91434000 Y=0.16310000 Z=0.11265333 -2: X=0.83690000 Y=0.75124000 Z=0.44598667 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.31057000 Y=0.25455000 Z=0.39627000 MULT= 6 ISPLIT= 8 -3: X=0.74545000 Y=0.05602000 Z=0.72960333 -3: X=0.25455000 Y=0.31057000 Z=0.60373000 -3: X=0.94398000 Y=0.68943000 Z=0.06293667 -3: X=0.68943000 Y=0.94398000 Z=0.93706333 -3: X=0.05602000 Y=0.74545000 Z=0.27039667 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.42716000 Y=0.20351000 Z=0.07489000 MULT= 6 ISPLIT= 8 -4: X=0.79649000 Y=0.22365000 Z=0.40822333 -4: X=0.20351000 Y=0.42716000 Z=0.92511000 -4: X=0.77635000 Y=0.57284000 Z=0.74155667 -4: X=0.57284000 Y=0.77635000 Z=0.25844333 -4: X=0.22365000 Y=0.79649000 Z=0.59177667 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.09790000 Y=0.02380000 Z=0.05360000 MULT= 6 ISPLIT= 8 -5: X=0.97620000 Y=0.07410000 Z=0.38693333 -5: X=0.02380000 Y=0.09790000 Z=0.94640000 -5: X=0.92590000 Y=0.90210000 Z=0.72026667 -5: X=0.90210000 Y=0.92590000 Z=0.27973333 -5: X=0.07410000 Y=0.97620000 Z=0.61306667 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000